(2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid

C18H20FN3O4 — CID 119360996

IUPAC(2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1cc(=O)c(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccccc1F
InChIInChI=1S/C18H20FN3O4/c1-10(2)8-13(18(25)26)20-17(24)16-15(23)9-11(3)22(21-16)14-7-5-4-6-12(14)19/h4-7,9-10,13H,8H2,1-3H3,(H,20,24)(H,25,26)/t13-/m0/s1
InChIKeyPBGHBFWRDVETIS-ZDUSSCGKSA-N
MW361.37 g/mol
LogP1.91
Rot. Bonds6

About (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119360996) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119360996
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name(2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1cc(=O)c(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccccc1F
InChIInChI=1S/C18H20FN3O4/c1-10(2)8-13(18(25)26)20-17(24)16-15(23)9-11(3)22(21-16)14-7-5-4-6-12(14)19/h4-7,9-10,13H,8H2,1-3H3,(H,20,24)(H,25,26)/t13-/m0/s1
InChIKeyPBGHBFWRDVETIS-ZDUSSCGKSA-N
XLogP1.91
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-6-methyl-N-[2-(methylamino)propyl]-4-oxopyridazine-3-carboxamide
CID 120827965
N-[(2R)-1-amino-5,5-dimethyl-1-oxohexan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 100699636
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]pyridazine-3-carboxamide
CID 51924968
2-[2-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 8532263
N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 60566439
1-(2-fluorophenyl)-6-methyl-4-oxo-N-(2-phenylsulfanylethyl)pyridazine-3-carboxamide
CID 8529544
1-(2-fluorophenyl)-6-methyl-4-oxo-N-prop-2-enylpyridazine-3-carboxamide
CID 9076740
N-(1-aminohexan-2-yl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 119666920
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 119598982
2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119188115
1-(2-fluorophenyl)-6-methyl-4-oxo-N-(2,4,6-trimethylphenyl)pyridazine-3-carboxamide
CID 26687881
1-(2-fluorophenyl)-6-methyl-N-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxamide
CID 9180345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid (CID 119360996) is (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid is Cc1cc(=O)c(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccccc1F.
What is the InChIKey of (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is PBGHBFWRDVETIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-10(2)8-13(18(25)26)20-17(24)16-15(23)9-11(3)22(21-16)14-7-5-4-6-12(14)19/h4-7,9-10,13H,8H2,1-3H3,(H,20,24)(H,25,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 361.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119360996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).